| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c([nH]2)c3ccc(cc3)Cl)SCCNC(=O)c4cc(ccc4Cl)[N+](=O)[O-] |
| Molar mass | 485.03677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.79927 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.388587 |
| InChI | InChI=1/C23H17Cl2N3O3S/c24-15-7-5-14(6-8-15)21-22(17-3-1-2-4-20(17)27-21)32-12-11-26-23(29)18-13-16(28(30)31)9-10-19(18)25/h1-10,13,27H,11-12H2,(H,26,29)/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2584.796828 |
| Input SMILES | Clc1ccc(cc1)c1[nH]c2c(c1SCCNC(=O)c1cc(ccc1Cl)[N+](=O)[O-])cccc2 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C23H17Cl2N3O3S/c24-15-7-5-14(6-8-15)21-22(17-3-1-2-4-20(17)27-21)32-12-11-26-23(29)18-13-16(28(30)31)9-10-19(18)25/h1-10,13,27H,11-12H2,(H,26,29) |
| Total Energy | -2584.770056 |
| Entropy | 3.119403D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2584.769112 |
| Standard InChI Key | InChIKey=COJZPNVMJRGVPE-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](Cl)[C]([CH]1)C(=O)NCCSC2=C(N[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C1=[C]([C]2[C]([CH][CH][CH][CH]2)N1)SCCNC(=O)[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O] |
| Gibbs energy | -2584.862117 |
| Thermal correction to Energy | 0.415359 |
| Thermal correction to Enthalpy | 0.416303 |
| Thermal correction to Gibbs energy | 0.323299 |
