| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSCC[C@@H](C(=O)N1CCC2(CC1)c3c([nH]cn3)CC[NH2+]2)NC(=O)c4ccc5c(c4)OCO5 |
| Molar mass | 472.20185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88147 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.569835 |
| InChI | InChI=1/C23H30N5O4S/c1-33-11-5-17(27-21(29)15-2-3-18-19(12-15)32-14-31-18)22(30)28-9-6-23(7-10-28)20-16(4-8-26-23)24-13-25-20/h2-3,12-13,17H,4-11,14,26H2,1H3,(H,24,25)(H,27,29)/t17-/m0/s1/f/h24,27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1856.897442 |
| Input SMILES | CSCC[C@@H](C(=O)N1CCC2(CC1)[NH2+]CCc1c2nc[nH]1)NC(=O)c1ccc2c(c1)OCO2 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C23H30N5O4S/c1-33-11-5-17(27-21(29)15-2-3-18-19(12-15)32-14-31-18)22(30)28-9-6-23(7-10-28)20-16(4-8-26-23)24-13-25-20/h2-3,12-13,17H,4-11,14,26H2,1H3,(H,24,25)(H,27,29)/t17-/m0/s1 |
| Total Energy | -1856.868545 |
| Entropy | 3.190206D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.867601 |
| Standard InChI Key | InChIKey=VTYAIZNEMDVWDM-KRWDZBQOSA-N |
| Final Isomeric SMILES | CSCC[C@H](NC(=O)[C]1[CH][CH][C]2OCO[C]2[CH]1)C(=O)N3CCC4(CC3)[NH2]CCc5[nH]cnc45 |
| SMILES | CSCC[C@@H](C(=O)N1CC[C@]2(CC1)[NH2]CCC1=[C]2[N]=[CH][NH]1)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1856.962717 |
| Thermal correction to Energy | 0.598732 |
| Thermal correction to Enthalpy | 0.599676 |
| Thermal correction to Gibbs energy | 0.50456 |
