| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)C(=O)COc1cccc(c1)NC(=O)c2cccnc2SCc3cc(on3)C |
| Molar mass | 454.16748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85562 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.501495 |
| InChI | InChI=1/C23H26N4O4S/c1-4-27(5-2)21(28)14-30-19-9-6-8-17(13-19)25-22(29)20-10-7-11-24-23(20)32-15-18-12-16(3)31-26-18/h6-13H,4-5,14-15H2,1-3H3,(H,25,29)/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1800.324164 |
| Input SMILES | CCN(C(=O)COc1cccc(c1)NC(=O)c1cccnc1SCc1noc(c1)C)CC |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H26N4O4S/c1-4-27(5-2)21(28)14-30-19-9-6-8-17(13-19)25-22(29)20-10-7-11-24-23(20)32-15-18-12-16(3)31-26-18/h6-13H,4-5,14-15H2,1-3H3,(H,25,29) |
| Total Energy | -1800.294272 |
| Entropy | 3.334798D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.293327 |
| Standard InChI Key | InChIKey=LLFHGRGEMZXZLM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)C(=O)CO[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]2[CH][CH][CH][N][C]2SCc3cc(C)on3 |
| SMILES | CCN(C(=O)CO[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]1[CH][CH][CH][N][C]1SC[C]1=NOC(=[CH]1)C)CC |
| Gibbs energy | -1800.392754 |
| Thermal correction to Energy | 0.531388 |
| Thermal correction to Enthalpy | 0.532332 |
| Thermal correction to Gibbs energy | 0.432906 |
