| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(nc3c(cccn3c2=O)C)N4C[C@H](C[C@H](C4)C)C)/SC1=S |
| Molar mass | 528.25927 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.97287 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.696932 |
| InChI | InChI=1/C28H40N4O2S2/c1-6-8-11-21(7-2)17-32-27(34)23(36-28(32)35)14-22-25(30-15-18(3)13-19(4)16-30)29-24-20(5)10-9-12-31(24)26(22)33/h9-10,12,14,18-19,21,31H,6-8,11,13,15-17H2,1-5H3,(H,29,33)/b23-14+/t18-,19+,21-/m1/s1/f/h29H |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2245.342363 |
| Input SMILES | CCCC[C@H](CN1C(=S)S/C(=C/c2c(nc3n(c2=O)cccc3C)N2C[C@H](C)C[C@@H](C2)C)/C1=O)CC |
| Number of orbitals | 628 |
| Number of virtual orbitals | 486 |
| Standard InChI | InChI=1S/C28H40N4O2S2/c1-6-8-11-21(7-2)17-32-27(34)23(36-28(32)35)14-22-25(30-15-18(3)13-19(4)16-30)29-24-20(5)10-9-12-31(24)26(22)33/h9-10,12,14,18-19,21,31H,6-8,11,13,15-17H2,1-5H3,(H,29,33)/b23-14+/t18-,19+,21-/m1/s1 |
| Total Energy | -2245.306602 |
| Entropy | 3.660037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2245.305658 |
| Standard InChI Key | InChIKey=SSMAVSPLOILVFH-KIRASVQDSA-N |
| Final Isomeric SMILES | CCCC[C@@H](CC)CN1C(=S)S\C(=C\[C]2[C](N[C]3[C](C)[CH]C=C[NH]3C2=O)N4C[C@@H](C)C[C@@H](C)C4)C1=O |
| SMILES | CCCC[C@H](C[N]1[C](=S)S/C(=C/[C]2[C](N[C]3[C]([CH][CH]=C[NH]3[C]2=O)C)[N@@]2C[C@@H](C)C[C@H](C2)C)/C1=O)CC |
| Gibbs energy | -2245.414782 |
| Thermal correction to Energy | 0.732693 |
| Thermal correction to Enthalpy | 0.733638 |
| Thermal correction to Gibbs energy | 0.624513 |
