| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1ccc(cc1)NC(=O)c2ccc3c(c2)nc(=S)n(c3[O-])CC |
| Molar mass | 410.11745 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.03872 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.412328 |
| InChI | InChI=1/C21H21N3O4S/c1-3-11-28-20(27)13-5-8-15(9-6-13)22-18(25)14-7-10-16-17(12-14)23-21(29)24(4-2)19(16)26/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)(H,23,29)/f/h22,29H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1666.925688 |
| Input SMILES | CCCOC(=O)c1ccc(cc1)NC(=O)c1ccc2c(c1)nc(=S)n(c2[O-])CC |
| Number of orbitals | 479 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H21N3O4S/c1-3-11-28-20(27)13-5-8-15(9-6-13)22-18(25)14-7-10-16-17(12-14)23-21(29)24(4-2)19(16)26/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)(H,23,29) |
| Total Energy | -1666.900607 |
| Entropy | 2.863056D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.899663 |
| Standard InChI Key | InChIKey=YACXPEDHVKZECM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]2[CH][CH][C]3[C]([CH]2)[N][C](S)N(CC)C3=O |
| SMILES | CCCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)[N][C](S)N(C2=O)CC |
| Gibbs energy | -1666.985025 |
| Thermal correction to Energy | 0.437409 |
| Thermal correction to Enthalpy | 0.438353 |
| Thermal correction to Gibbs energy | 0.352991 |
