| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(nc3c(cccn3c2=O)C)NCCCOC(C)C)/SC1=S |
| Molar mass | 532.25419 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.30566 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.693952 |
| InChI | InChI=1/C27H41N4O3S2/c1-6-8-12-20(7-2)17-31-26(33)22(36-27(31)35)16-21-23(28-13-10-15-34-18(3)4)29-24-19(5)11-9-14-30(24)25(21)32/h9,11,14,16,18,20,30,35H,6-8,10,12-13,15,17H2,1-5H3,(H2,28,29,32)/t20-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 143 |
| Energy at 0K | -2282.337269 |
| Input SMILES | CCCC[C@H](CN1C(=S)S/C(=C\c2c(NCCCOC(C)C)nc3n(c2=O)cccc3C)/C1=O)CC |
| Number of orbitals | 628 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C27H41N4O3S2/c1-6-8-12-20(7-2)17-31-26(33)22(36-27(31)35)16-21-23(28-13-10-15-34-18(3)4)29-24-19(5)11-9-14-30(24)25(21)32/h9,11,14,16,18,20,30,35H,6-8,10,12-13,15,17H2,1-5H3,(H2,28,29,32)/t20-/m1/s1 |
| Total Energy | -2282.2995 |
| Entropy | 3.910984D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2282.298556 |
| Standard InChI Key | InChIKey=NRFWAPIPBOFQKS-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCCC[C@@H](CC)CN1[C](S)SC(=C[C]2[C](NCCCOC(C)C)N[C]3[NH](C=CC=C3C)C2=O)C1=O |
| SMILES | CCCC[C@H](C[N]1[C](S)S/C(=[CH][C]2[C]([NH]CCCOC(C)C)[NH][C]3[C](=[CH][CH]=C[NH]3[C]2=O)C)/C1=O)CC |
| Gibbs energy | -2282.415162 |
| Thermal correction to Energy | 0.731721 |
| Thermal correction to Enthalpy | 0.732665 |
| Thermal correction to Gibbs energy | 0.616058 |
