| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2C(=c3ccccc3=[NH+]2)C(=O)CSc4[nH]nc(n4)c5ccc(cc5Cl)Cl |
| Molar mass | 479.05001 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.91328 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.39273 |
| InChI | InChI=1/C24H17Cl2N4OS/c25-15-10-11-16(18(26)12-15)23-28-24(30-29-23)32-13-20(31)21-17-8-4-5-9-19(17)27-22(21)14-6-2-1-3-7-14/h1-12,22,27H,13H2,(H,28,29,30)/t22-/m1/s1/f/h30H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2527.253574 |
| Input SMILES | Clc1ccc(c(c1)Cl)c1n[nH]c(n1)SCC(=O)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C24H17Cl2N4OS/c25-15-10-11-16(18(26)12-15)23-28-24(30-29-23)32-13-20(31)21-17-8-4-5-9-19(17)27-22(21)14-6-2-1-3-7-14/h1-12,22,27H,13H2,(H,28,29,30)/t22-/m1/s1 |
| Total Energy | -2527.228152 |
| Entropy | 2.947912D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2527.227207 |
| Standard InChI Key | InChIKey=DFFJSPBSGGQTCH-JOCHJYFZSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([C](Cl)[CH]1)[C]2[N]N[C]([N]2)SCC(=O)C3=C4C=CC=C[C]4N[C@@H]3[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH][C@@H]1[C]1[CH][CH][CH][CH][CH]1)CS[C]1[NH][N][C]([N]1)[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2527.315099 |
| Thermal correction to Energy | 0.418152 |
| Thermal correction to Enthalpy | 0.419097 |
| Thermal correction to Gibbs energy | 0.331205 |
