| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@@H]([C@H]3N=N[C@@H](O3)SCC(=O)c4ccc(cc4)Cl)[NH3+] |
| Molar mass | 416.10738 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.09421 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.422014 |
| InChI | InChI=1/C20H21ClN4O2S/c21-14-7-5-12(6-8-14)18(26)11-28-20-25-24-19(27-20)16(22)9-13-10-23-17-4-2-1-3-15(13)17/h1-8,16,19-20,23H,9-11H2,22H3/t16-,19-,20-/m0/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1993.087842 |
| Input SMILES | Clc1ccc(cc1)C(=O)CS[C@H]1N=N[C@@H](O1)[C@H](CC1=c2ccccc2=[NH+]C1)[NH3+] |
| Number of orbitals | 470 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C20H21ClN4O2S/c21-14-7-5-12(6-8-14)18(26)11-28-20-25-24-19(27-20)16(22)9-13-10-23-17-4-2-1-3-15(13)17/h1-8,16,19-20,23H,9-11H2,22H3/t16-,19-,20-/m0/s1 |
| Total Energy | -1993.063814 |
| Entropy | 2.845782D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1993.06287 |
| Standard InChI Key | InChIKey=GNVITDZPFIMUGC-VDGAXYAQSA-N |
| Final Isomeric SMILES | [NH3][C@@H](CC1=C2C=CC=C[C]2NC1)[C@@H]3O[C@@H](SCC(=O)[C]4[CH][CH][C](Cl)[CH][CH]4)N=N3 |
| SMILES | [NH3][C@H]([C@H]1N=N[C@@H](O1)SCC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)CC1=[C]2[C]([NH]C1)[CH]=[CH][CH]=C2 |
| Gibbs energy | -1993.147717 |
| Thermal correction to Energy | 0.446042 |
| Thermal correction to Enthalpy | 0.446986 |
| Thermal correction to Gibbs energy | 0.362139 |
