| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)c4c([nH]c[nH+]4)CCN3 |
| Molar mass | 518.24372 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.04009 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.656409 |
| InChI | InChI=1/C25H37N5O5S/c1-33-19-13-16(14-20(34-2)21(19)35-3)23(31)29-18(6-12-36-4)24(32)30-10-7-25(8-11-30)22-17(5-9-28-25)26-15-27-22/h13-14,18,26-28H,5-12,15H2,1-4H3,(H,29,31)/t18-/m0/s1/f/h29H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2010.870316 |
| Input SMILES | CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2[nH+]c[nH]1)NC(=O)c1cc(OC)c(c(c1)OC)OC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C25H37N5O5S/c1-33-19-13-16(14-20(34-2)21(19)35-3)23(31)29-18(6-12-36-4)24(32)30-10-7-25(8-11-30)22-17(5-9-28-25)26-15-27-22/h13-14,18,26-28H,5-12,15H2,1-4H3,(H,29,31)/t18-/m0/s1 |
| Total Energy | -2010.835786 |
| Entropy | 3.602482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2010.834842 |
| Standard InChI Key | InChIKey=KCPBUGWUCRQNLG-SFHVURJKSA-N |
| Final Isomeric SMILES | COc1cc(cc(OC)c1OC)C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCC4=C3NCN4 |
| SMILES | CSCC[C@@H](C(=O)N1CC[C@]2(CC1)NCCC1=C2NCN1)NC(=O)c1cc(OC)c(c(c1)OC)OC |
| Gibbs energy | -2010.94225 |
| Thermal correction to Energy | 0.690939 |
| Thermal correction to Enthalpy | 0.691883 |
| Thermal correction to Gibbs energy | 0.584475 |
