| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc[nH+]c(c1)N2CCN(CC2)c3c4c5c(sc4nc(n3)CSc6ccc(cc6)Cl)CCC5 |
| Molar mass | 494.12399 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.43873 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.502361 |
| InChI | InChI=1/C25H25ClN5S2/c26-17-7-9-18(10-8-17)32-16-21-28-24(23-19-4-3-5-20(19)33-25(23)29-21)31-14-12-30(13-15-31)22-6-1-2-11-27-22/h1-2,6-11,27H,3-5,12-16H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2487.324082 |
| Input SMILES | Clc1ccc(cc1)SCc1nc2sc3c(c2c(n1)N1CCN(CC1)c1cccc[nH+]1)CCC3 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H25ClN5S2/c26-17-7-9-18(10-8-17)32-16-21-28-24(23-19-4-3-5-20(19)33-25(23)29-21)31-14-12-30(13-15-31)22-6-1-2-11-27-22/h1-2,6-11,27H,3-5,12-16H2 |
| Total Energy | -2487.297176 |
| Entropy | 3.091934D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2487.296232 |
| Standard InChI Key | InChIKey=OVJXHBSAIGWPBQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)SC[C]2[N][C]3SC4=C(CCC4)[C]3[C]([N]2)N5CCN(CC5)[C]6NC=CC=C6 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)SC[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CCC1)[N@@]1CC[N@@]([C]2[CH]=[CH][CH]=CN2)CC1 |
| Gibbs energy | -2487.388418 |
| Thermal correction to Energy | 0.529267 |
| Thermal correction to Enthalpy | 0.530211 |
| Thermal correction to Gibbs energy | 0.438025 |
