| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](NC(=S)N1)c2ccc(cc2)[N+](=O)[O-])C(=O)N/N=C/c3cccc(c3)Br |
| Molar mass | 473.01572 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12555 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.360756 |
| InChI | InChI=1/C19H17BrN5O3S/c1-11-16(18(26)24-21-10-12-3-2-4-14(20)9-12)17(23-19(29)22-11)13-5-7-15(8-6-13)25(27)28/h2-10,17,22-23,29H,1H3,(H,24,26)/b21-10+/t17-/m0/s1/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4192.555754 |
| Input SMILES | S=C1NC(=C([C@@H](N1)c1ccc(cc1)[N+](=O)[O-])C(=O)N/N=C/c1cccc(c1)Br)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C19H17BrN5O3S/c1-11-16(18(26)24-21-10-12-3-2-4-14(20)9-12)17(23-19(29)22-11)13-5-7-15(8-6-13)25(27)28/h2-10,17,22-23,29H,1H3,(H,24,26)/b21-10+/t17-/m0/s1 |
| Total Energy | -4192.530931 |
| Entropy | 2.921013D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4192.529987 |
| Standard InChI Key | InChIKey=QLPSSISYAPWAQZ-GVLJNOETSA-N |
| Final Isomeric SMILES | CC1=C([C@@H](N[C](S)N1)[C]2[CH][CH][C]([CH][CH]2)N([O])[O])C(=O)N\N=C\[C]3[CH][CH][CH][C](Br)[CH]3 |
| SMILES | CC1=C(C(=O)N/N=C/[C]2[CH][CH][CH][C]([CH]2)Br)[C@@H]([NH][C](S)N1)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -4192.617077 |
| Thermal correction to Energy | 0.385579 |
| Thermal correction to Enthalpy | 0.386523 |
| Thermal correction to Gibbs energy | 0.299433 |
