| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(Cc2c(c([nH+]c3c2c(c(s3)C(=O)c4ccc(cc4)Br)N)N5CCOCC5)CN1C)C |
| Molar mass | 515.11163 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.13479 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.532732 |
| InChI | InChI=1/C24H28BrN4O2S/c1-24(2)12-16-17(13-28(24)3)22(29-8-10-31-11-9-29)27-23-18(16)19(26)21(32-23)20(30)14-4-6-15(25)7-5-14/h4-7,27H,8-13,26H2,1-3H3 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4259.313073 |
| Input SMILES | Brc1ccc(cc1)C(=O)c1sc2c(c1N)c1CC(C)(C)N(Cc1c([nH+]2)N1CCOCC1)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H28BrN4O2S/c1-24(2)12-16-17(13-28(24)3)22(29-8-10-31-11-9-29)27-23-18(16)19(26)21(32-23)20(30)14-4-6-15(25)7-5-14/h4-7,27H,8-13,26H2,1-3H3 |
| Total Energy | -4259.285517 |
| Entropy | 2.963274D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4259.284573 |
| Standard InChI Key | InChIKey=VWQMWHMRDOFEML-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1C[C]2[C](CC1(C)C)[C]3[C](N)[C](S[C]3N[C]2N4CCOCC4)C(=O)[C]5[CH][CH][C](Br)[CH][CH]5 |
| SMILES | CN1C[C]2[C](N[C]3[C]([C]2CC1(C)C)[C]([NH2])[C](S3)C(=O)[C]1[CH][CH][C]([CH][CH]1)Br)N1CCOCC1 |
| Gibbs energy | -4259.372923 |
| Thermal correction to Energy | 0.560288 |
| Thermal correction to Enthalpy | 0.561232 |
| Thermal correction to Gibbs energy | 0.472882 |
