| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N1CC(=O)Nc2c1cccc2)Sc3nnc(s3)Nc4cccc(c4)Br |
| Molar mass | 488.99288 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2774 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.357161 |
| InChI | InChI=1/C19H16BrN5O2S2/c1-11(17(27)25-10-16(26)22-14-7-2-3-8-15(14)25)28-19-24-23-18(29-19)21-13-6-4-5-12(20)9-13/h2-9,11H,10H2,1H3,(H,21,23)(H,22,26)/t11-/m0/s1/f/h21-22H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -4515.329016 |
| Input SMILES | O=C1Nc2ccccc2N(C1)C(=O)[C@@H](Sc1nnc(s1)Nc1cccc(c1)Br)C |
| Number of orbitals | 490 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C19H16BrN5O2S2/c1-11(17(27)25-10-16(26)22-14-7-2-3-8-15(14)25)28-19-24-23-18(29-19)21-13-6-4-5-12(20)9-13/h2-9,11H,10H2,1H3,(H,21,23)(H,22,26)/t11-/m0/s1 |
| Total Energy | -4515.30437 |
| Entropy | 2.885997D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4515.303426 |
| Standard InChI Key | InChIKey=GMJDIVUZVPXCSU-NSHDSACASA-N |
| Final Isomeric SMILES | C[C@H](SC1=N[N][C](N[C]2[CH][CH][CH][C](Br)[CH]2)S1)C(=O)N3CC(=O)N[C]4[CH][CH][CH][CH][C]34 |
| SMILES | O=C1N[C]2[CH][CH][CH][CH][C]2N(C1)C(=O)[C@@H](SC1=N[N][C](S1)N[C]1[CH][CH][CH][C]([CH]1)Br)C |
| Gibbs energy | -4515.389472 |
| Thermal correction to Energy | 0.381806 |
| Thermal correction to Enthalpy | 0.38275 |
| Thermal correction to Gibbs energy | 0.296704 |
