| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(nc3n(c2=O)CCCCC3)sc1C(=O)Nc4nc(cs4)C[NH+]5CCC(CC5)C |
| Molar mass | 472.18409 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31358 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.560146 |
| InChI | InChI=1/C23H30N5O2S2/c1-14-7-10-27(11-8-14)12-16-13-31-23(24-16)26-20(29)19-15(2)18-21(32-19)25-17-6-4-3-5-9-28(17)22(18)30/h13-14,27H,3-12H2,1-2H3,(H,24,26,29)/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2104.74994 |
| Input SMILES | CC1CC[NH+](CC1)Cc1csc(n1)NC(=O)c1sc2c(c1C)c(=O)n1c(n2)CCCCC1 |
| Number of orbitals | 548 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H30N5O2S2/c1-14-7-10-27(11-8-14)12-16-13-31-23(24-16)26-20(29)19-15(2)18-21(32-19)25-17-6-4-3-5-9-28(17)22(18)30/h13-14,27H,3-12H2,1-2H3,(H,24,26,29) |
| Total Energy | -2104.72218 |
| Entropy | 3.026899D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2104.721236 |
| Standard InChI Key | InChIKey=UNXOCRXXEZHMFE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1CC[NH](CC1)CC2=CS[C]([N]2)NC(=O)C3=C(C)[C]4[C](S3)N=C5CCCCCN5C4=O |
| SMILES | C[C@@H]1CC[NH](CC1)C[C]1=CS[C]([N]1)NC(=O)C1=[C]([C]2[C](S1)[N]=C1N(C2=O)CCCCC1)C |
| Gibbs energy | -2104.811483 |
| Thermal correction to Energy | 0.587906 |
| Thermal correction to Enthalpy | 0.58885 |
| Thermal correction to Gibbs energy | 0.498603 |
