| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(sc2c1c(nc(n2)SCC(=O)Nc3ccc(cc3)C)N4CC[NH+](CC4)CC(=O)N5CC5)C |
| Molar mass | 525.21064 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65888 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.615006 |
| InChI | InChI=1/C26H33N6O2S2/c1-4-20-18(3)36-25-23(20)24(32-11-9-30(10-12-32)15-22(34)31-13-14-31)28-26(29-25)35-16-21(33)27-19-7-5-17(2)6-8-19/h5-8,30H,4,9-16H2,1-3H3,(H,27,33)/f/h27H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2274.409687 |
| Input SMILES | CCc1c(C)sc2c1c(nc(n2)SCC(=O)Nc1ccc(cc1)C)N1CC[NH+](CC1)CC(=O)N1CC1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C26H33N6O2S2/c1-4-20-18(3)36-25-23(20)24(32-11-9-30(10-12-32)15-22(34)31-13-14-31)28-26(29-25)35-16-21(33)27-19-7-5-17(2)6-8-19/h5-8,30H,4,9-16H2,1-3H3,(H,27,33) |
| Total Energy | -2274.37561 |
| Entropy | 3.715881D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2274.374666 |
| Standard InChI Key | InChIKey=NNQSPSFOQGQHHW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1=C(C)S[C]2[N][C]([N][C]([C]12)N3CC[NH](CC3)CC(=O)N4CC4)SCC(=O)N[C]5[CH][CH][C](C)[CH][CH]5 |
| SMILES | CC[C]1=C(C)S[C]2[C]1[C]([N][C]([N]2)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C)N1CC[NH](CC1)CC(=O)N1CC1 |
| Gibbs energy | -2274.485455 |
| Thermal correction to Energy | 0.649083 |
| Thermal correction to Enthalpy | 0.650027 |
| Thermal correction to Gibbs energy | 0.539239 |
