| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)Br)NC(=O)CSc2nnc(n2N)COc3ccc(cc3)Cl |
| Molar mass | 480.99749 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77291 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.362524 |
| InChI | InChI=1/C18H17BrClN5O2S/c1-11-2-7-15(14(19)8-11)22-17(26)10-28-18-24-23-16(25(18)21)9-27-13-5-3-12(20)4-6-13/h2-8H,9-10,21H2,1H3,(H,22,26)/f/h22H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -4539.967184 |
| Input SMILES | O=C(Nc1ccc(cc1Br)C)CSc1nnc(n1N)COc1ccc(cc1)Cl |
| Number of orbitals | 477 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C18H17BrClN5O2S/c1-11-2-7-15(14(19)8-11)22-17(26)10-28-18-24-23-16(25(18)21)9-27-13-5-3-12(20)4-6-13/h2-8H,9-10,21H2,1H3,(H,22,26) |
| Total Energy | -4539.941387 |
| Entropy | 3.076975D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4539.940443 |
| Standard InChI Key | InChIKey=YPVSXCXTDSRHJM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)CS[C]2[N]N=C(CO[C]3[CH][CH][C](Cl)[CH][CH]3)N2N)[C](Br)[CH]1 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1Br)C)CS[C]1[N][N]=C(N1N)CO[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -4540.032183 |
| Thermal correction to Energy | 0.388322 |
| Thermal correction to Enthalpy | 0.389266 |
| Thermal correction to Gibbs energy | 0.297525 |
