| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(=O)c2ccc(cc2nc1S[C@@H](C)C(=O)Nc3cc(ccc3Cl)[N+](=O)[O-])C(=O)[O-] |
| Molar mass | 475.04791 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.00907 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.374486 |
| InChI | InChI=1/C20H16ClN4O6S/c1-3-24-18(27)13-6-4-11(19(28)29)8-15(13)23-20(24)32-10(2)17(26)22-16-9-12(25(30)31)5-7-14(16)21/h4-10H,3H2,1-2H3,(H,22,26)/t10-/m0/s1/f/h22H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2290.269262 |
| Input SMILES | CCn1c(S[C@H](C(=O)Nc2cc(ccc2Cl)[N+](=O)[O-])C)nc2c(c1=O)ccc(c2)C(=O)[O-] |
| Number of orbitals | 520 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C20H16ClN4O6S/c1-3-24-18(27)13-6-4-11(19(28)29)8-15(13)23-20(24)32-10(2)17(26)22-16-9-12(25(30)31)5-7-14(16)21/h4-10H,3H2,1-2H3,(H,22,26)/t10-/m0/s1 |
| Total Energy | -2290.242068 |
| Entropy | 3.000805D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2290.241124 |
| Standard InChI Key | InChIKey=AHLUZPGIOXCWSY-JTQLQIEISA-N |
| Final Isomeric SMILES | CCN1C(=O)[C]2[CH][CH][C]([CH][C]2N=C1S[C@@H](C)C(=O)N[C]3[CH][C]([CH][CH][C]3Cl)N([O])[O])C([O])=O |
| SMILES | CCN1C(=N[C]2[C]([CH][CH][C]([CH]2)[C]([O])=O)C1=O)S[C@H](C(=O)N[C]1[CH][C]([CH][CH][C]1[Cl])[N]([O])[O])C |
| Gibbs energy | -2290.330593 |
| Thermal correction to Energy | 0.40168 |
| Thermal correction to Enthalpy | 0.402624 |
| Thermal correction to Gibbs energy | 0.313155 |
