| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H](CNC(=O)CCSCc2[nH]c(=O)c3c4c(sc3n2)CCC4)[NH+]5CCCC5 |
| Molar mass | 483.18885 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.36418 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.578449 |
| InChI | InChI=1/C25H31N4O2S2/c30-22(26-15-19(29-12-4-5-13-29)17-7-2-1-3-8-17)11-14-32-16-21-27-24(31)23-18-9-6-10-20(18)33-25(23)28-21/h1-3,7-8,19,29H,4-6,9-16H2,(H,26,30)(H,27,28,31)/t19-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2126.576237 |
| Input SMILES | O=C(NC[C@@H](c1ccccc1)[NH+]1CCCC1)CCSCc1[nH]c(=O)c2c(n1)sc1c2CCC1 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H31N4O2S2/c30-22(26-15-19(29-12-4-5-13-29)17-7-2-1-3-8-17)11-14-32-16-21-27-24(31)23-18-9-6-10-20(18)33-25(23)28-21/h1-3,7-8,19,29H,4-6,9-16H2,(H,26,30)(H,27,28,31)/t19-/m0/s1 |
| Total Energy | -2126.546628 |
| Entropy | 3.329499D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2126.545684 |
| Standard InChI Key | InChIKey=OHYLVJIMTPNFDT-IBGZPJMESA-N |
| Final Isomeric SMILES | O=C(CCSCC1=N[C]2SC3=C(CCC3)[C]2C(=O)N1)NC[C@@H]([C]4[CH][CH][CH][CH][CH]4)[NH]5CCCC5 |
| SMILES | O=C(NC[C@@H]([C]1[CH][CH][CH][CH][CH]1)[NH]1CCCC1)CCSCC1=N[C]2[C]([C]3=C(S2)CCC3)C(=O)N1 |
| Gibbs energy | -2126.644953 |
| Thermal correction to Energy | 0.608059 |
| Thermal correction to Enthalpy | 0.609003 |
| Thermal correction to Gibbs energy | 0.509734 |
