| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1c(cccn1)C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H]4CN(CCO4)C |
| Molar mass | 462.25389 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93426 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.638672 |
| InChI | InChI=1/C23H36N5O3S/c1-3-32-21-18(5-4-8-25-21)22(30)28-15-19(23(16-28)6-9-24-10-7-23)20(29)26-13-17-14-27(2)11-12-31-17/h4-5,8,17,19H,3,6-7,9-16,24H2,1-2H3,(H,26,29)/t17-,19-/m1/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1785.454136 |
| Input SMILES | CCSc1ncccc1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@H]1OCCN(C1)C |
| Number of orbitals | 556 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H36N5O3S/c1-3-32-21-18(5-4-8-25-21)22(30)28-15-19(23(16-28)6-9-24-10-7-23)20(29)26-13-17-14-27(2)11-12-31-17/h4-5,8,17,19H,3,6-7,9-16,24H2,1-2H3,(H,26,29)/t17-,19-/m1/s1 |
| Total Energy | -1785.424573 |
| Entropy | 3.225792D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1785.423629 |
| Standard InChI Key | InChIKey=OZBLNDGMTQZXIK-IEBWSBKVSA-N |
| Final Isomeric SMILES | CCS[C]1[N][CH][CH][CH][C]1C(=O)N2C[C@H](C(=O)NC[C@@H]3CN(C)CCO3)C4(CC[NH2]CC4)C2 |
| SMILES | CCS[C]1[N][CH][CH][CH][C]1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C@H]1OCCN(C1)C)=O |
| Gibbs energy | -1785.519806 |
| Thermal correction to Energy | 0.668234 |
| Thermal correction to Enthalpy | 0.669178 |
| Thermal correction to Gibbs energy | 0.573001 |
