| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2c(c(n1)C(=O)N3CCSCC3)C[C@H](CC2)[NH+]4CCc5c6ccccc6[nH]c5C4 |
| Molar mass | 464.24841 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20665 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.623684 |
| InChI | InChI=1/C26H34N5OS/c1-2-10-31-24-8-7-18(16-21(24)25(28-31)26(32)29-12-14-33-15-13-29)30-11-9-20-19-5-3-4-6-22(19)27-23(20)17-30/h3-6,18,27,30H,2,7-17H2,1H3/t18-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1748.186283 |
| Input SMILES | CCCn1nc(c2c1CC[C@@H](C2)[NH+]1CCc2c(C1)[nH]c1c2cccc1)C(=O)N1CCSCC1 |
| Number of orbitals | 567 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C26H34N5OS/c1-2-10-31-24-8-7-18(16-21(24)25(28-31)26(32)29-12-14-33-15-13-29)30-11-9-20-19-5-3-4-6-22(19)27-23(20)17-30/h3-6,18,27,30H,2,7-17H2,1H3/t18-/m0/s1 |
| Total Energy | -1748.158286 |
| Entropy | 3.064766D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.157341 |
| Standard InChI Key | InChIKey=VEGQIXDGOZLFCF-SFHVURJKSA-N |
| Final Isomeric SMILES | CCCN1[N][C]([C]2C[C@H](CC[C]12)[NH]3CCC4=C(C3)N[C]5[CH][CH][CH][CH][C]45)C(=O)N6CCSCC6 |
| SMILES | CCC[N]1[N][C]([C]2[C]1CC[C@@H](C2)[N@@H]1CC[C]2=C(C1)N[C]1[C]2[CH][CH][CH][CH]1)[C]([N]1CCSCC1)=O |
| Gibbs energy | -1748.248717 |
| Thermal correction to Energy | 0.651681 |
| Thermal correction to Enthalpy | 0.652625 |
| Thermal correction to Gibbs energy | 0.56125 |
