| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nc4ccc(cc4s3)OC)[O-])C(=O)c5ccc(cc5)Cl |
| Molar mass | 518.09413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66132 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.461895 |
| InChI | InChI=1/C27H21ClN3O4S/c1-30(2)18-10-6-15(7-11-18)23-22(24(32)16-4-8-17(28)9-5-16)25(33)26(34)31(23)27-29-20-13-12-19(35-3)14-21(20)36-27/h4-14,23H,1-3H3/t23-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2354.033239 |
| Input SMILES | COc1ccc2c(c1)sc(n2)N1[C@@H](c2ccc(cc2)N(C)C)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)Cl |
| Number of orbitals | 590 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21ClN3O4S/c1-30(2)18-10-6-15(7-11-18)23-22(24(32)16-4-8-17(28)9-5-16)25(33)26(34)31(23)27-29-20-13-12-19(35-3)14-21(20)36-27/h4-14,23H,1-3H3/t23-/m0/s1 |
| Total Energy | -2354.003364 |
| Entropy | 3.228811D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2354.00242 |
| Standard InChI Key | InChIKey=PCPUGNPIYHFZGK-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][C]([CH][CH]4)N(C)C)[C](C(=O)[C]5[CH][CH][C](Cl)[CH][CH]5)C(=O)C3=O |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)Cl)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)N(C)C)=O |
| Gibbs energy | -2354.098687 |
| Thermal correction to Energy | 0.491771 |
| Thermal correction to Enthalpy | 0.492715 |
| Thermal correction to Gibbs energy | 0.396448 |
