| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(cc3)n4c(nc5ccc(cc5c4=O)Br)C |
| Molar mass | 525.21369 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.38108 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.686627 |
| InChI | InChI=1/C24H41BrN5OS/c1-14-3-8-19(9-4-14)30-22(27-28-24(30)32)16-5-10-18(11-6-16)29-15(2)26-21-12-7-17(25)13-20(21)23(29)31/h14-22,26-28,32H,3-13H2,1-2H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -4245.975979 |
| Input SMILES | Cc1ccc(cc1)n1c(=S)[nH]nc1c1ccc(cc1)n1c(C)nc2c(c1=O)cc(cc2)Br |
| Number of orbitals | 579 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C24H41BrN5OS/c1-14-3-8-19(9-4-14)30-22(27-28-24(30)32)16-5-10-18(11-6-16)29-15(2)26-21-12-7-17(25)13-20(21)23(29)31/h14-22,26-28,32H,3-13H2,1-2H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 |
| Total Energy | -4245.946945 |
| Entropy | 3.101861D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4245.946001 |
| Standard InChI Key | InChIKey=YQFPCQNGFYYXKF-XCGKYJNLSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)N2[C](S)NN[C@H]2[C@@H]3CC[C@H](CC3)N4[C@H](C)N[C@@H]5CC[C@H](Br)C[C@H]5C4=O |
| SMILES | C[C@@H]1CC[C@H](CC1)[N@@]1[C](S)NN[C@H]1[C@@H]1CC[C@H](CC1)N1[C@H](C)N[C@H]2[C@H](C1=O)C[C@H](CC2)Br |
| Gibbs energy | -4246.038483 |
| Thermal correction to Energy | 0.715661 |
| Thermal correction to Enthalpy | 0.716605 |
| Thermal correction to Gibbs energy | 0.624124 |
