| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCn1c2c(c(nc1=O)SCC(=O)Nc3nc4ccc(cc4s3)C)CCC2 |
| Molar mass | 472.18409 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.07438 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.55434 |
| InChI | InChI=1/C23H30N5O2S2/c1-4-27(5-2)11-12-28-18-8-6-7-16(18)21(26-23(28)30)31-14-20(29)25-22-24-17-10-9-15(3)13-19(17)32-22/h9-10,13,27H,4-8,11-12,14H2,1-3H3,(H,24,25,29)/f/h25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2104.733562 |
| Input SMILES | CC[NH+](CCn1c(=O)nc(c2c1CCC2)SCC(=O)Nc1nc2c(s1)cc(cc2)C)CC |
| Number of orbitals | 548 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H30N5O2S2/c1-4-27(5-2)11-12-28-18-8-6-7-16(18)21(26-23(28)30)31-14-20(29)25-22-24-17-10-9-15(3)13-19(17)32-22/h9-10,13,27H,4-8,11-12,14H2,1-3H3,(H,24,25,29) |
| Total Energy | -2104.703312 |
| Entropy | 3.315982D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2104.702368 |
| Standard InChI Key | InChIKey=KGVJAWOBPFMGIQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C]([O])[N][C](SCC(=O)NC2=N[C]3[CH][CH][C](C)[CH][C]3S2)C4=C1CCC4 |
| SMILES | CC[NH](CCN1[C]([O])[N][C]([C]2=C1CCC2)SCC(=O)NC1=N[C]2[C]([CH][C]([CH][CH]2)C)S1)CC |
| Gibbs energy | -2104.801234 |
| Thermal correction to Energy | 0.58459 |
| Thermal correction to Enthalpy | 0.585534 |
| Thermal correction to Gibbs energy | 0.486668 |
