| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)c4c([nH+]c[nH]4)CCN3)C |
| Molar mass | 456.24332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09018 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.61054 |
| InChI | InChI=1/C24H34N5O2S/c1-16-12-17(2)14-18(13-16)22(30)28-20(5-11-32-3)23(31)29-9-6-24(7-10-29)21-19(4-8-27-24)25-15-26-21/h12-15,20,25-27H,4-11H2,1-3H3,(H,28,30)/t20-/m1/s1/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1747.382482 |
| Input SMILES | CSCC[C@H](C(=O)N1CCC2(CC1)NCCc1c2[nH]c[nH+]1)NC(=O)c1cc(C)cc(c1)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C24H34N5O2S/c1-16-12-17(2)14-18(13-16)22(30)28-20(5-11-32-3)23(31)29-9-6-24(7-10-29)21-19(4-8-27-24)25-15-26-21/h12-15,20,25-27H,4-11H2,1-3H3,(H,28,30)/t20-/m1/s1 |
| Total Energy | -1747.352733 |
| Entropy | 3.207245D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.351789 |
| Standard InChI Key | InChIKey=SBXUQYKIPMWTGP-HXUWFJFHSA-N |
| Final Isomeric SMILES | CSCC[C@@H](N[C]([O])[C]1[CH][C](C)[CH][C](C)[CH]1)C(=O)N2CCC3(CC2)NCCC4=C3N[CH]N4 |
| SMILES | CSCC[C@H](C(=O)N1CC[C@]2(CC1)NCCC1=C2[NH][CH][NH]1)[NH][C]([O])[C]1[CH][C]([CH][C]([CH]1)C)C |
| Gibbs energy | -1747.447413 |
| Thermal correction to Energy | 0.64029 |
| Thermal correction to Enthalpy | 0.641234 |
| Thermal correction to Gibbs energy | 0.54561 |
