| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Cl)CS(=O)(=O)[C@@H]2NN[C@H](O2)CCNS(=O)(=O)c3ccc4c(c3)oc(n4)[O-] |
| Molar mass | 501.03055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69425 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.398369 |
| InChI | InChI=1/C18H18ClN4O7S2/c19-12-3-1-2-11(8-12)10-31(25,26)18-23-22-16(30-18)6-7-20-32(27,28)13-4-5-14-15(9-13)29-17(24)21-14/h1-5,8-9,16,18,20,22-23H,6-7,10H2/t16-,18-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2687.92158 |
| Input SMILES | Clc1cccc(c1)CS(=O)(=O)[C@@H]1NN[C@H](O1)CCNS(=O)(=O)c1ccc2c(c1)oc(n2)[O-] |
| Number of orbitals | 528 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C18H18ClN4O7S2/c19-12-3-1-2-11(8-12)10-31(25,26)18-23-22-16(30-18)6-7-20-32(27,28)13-4-5-14-15(9-13)29-17(24)21-14/h1-5,8-9,16,18,20,22-23H,6-7,10H2/t16-,18-/m1/s1 |
| Total Energy | -2687.895128 |
| Entropy | 2.960389D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2687.894184 |
| Standard InChI Key | InChIKey=CNYLUKDBMXWIMC-SJLPKXTDSA-N |
| Final Isomeric SMILES | [O][S](=O)(C[C]1[CH][CH][CH][C](Cl)[CH]1)[C@@H]2NN[C@@H](CCN[S](=O)(=O)[C]3[CH][CH][C]4[N]C(=O)O[C]4[CH]3)O2 |
| SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)C[S@@]([O])(=O)[C@@H]1NN[C@H](O1)CCNS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)O[C]([N]2)=O |
| Gibbs energy | -2687.982448 |
| Thermal correction to Energy | 0.424821 |
| Thermal correction to Enthalpy | 0.425765 |
| Thermal correction to Gibbs energy | 0.337501 |
