| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c2ccc(cc2)Cl |
| Molar mass | 430.10777 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.16312 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.438495 |
| InChI | InChI=1/C17H23ClN4O5S/c1-11(2)19-16(24)17(25)21-20-15(23)12-4-3-9-22(10-12)28(26,27)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,21,25)/t12-/m0/s1/f/h19-21H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2105.771864 |
| Input SMILES | CC(NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)Cl)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C17H23ClN4O5S/c1-11(2)19-16(24)17(25)21-20-15(23)12-4-3-9-22(10-12)28(26,27)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,21,25)/t12-/m0/s1 |
| Total Energy | -2105.74489 |
| Entropy | 3.098038D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2105.743946 |
| Standard InChI Key | InChIKey=ZDFSUIBZECLJEU-LBPRGKRZSA-N |
| Final Isomeric SMILES | CC(C)NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)[S](=O)(=O)[C]2[CH][CH][C](Cl)[CH][CH]2 |
| SMILES | O=C([C@H]1CCCN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)N[NH][C](=O)[C]([NH]C(C)C)=O |
| Gibbs energy | -2105.836314 |
| Thermal correction to Energy | 0.465469 |
| Thermal correction to Enthalpy | 0.466413 |
| Thermal correction to Gibbs energy | 0.374044 |
