| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(no1)c2ccccc2)C(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)N[C@@H](C)CCCC(C)(C)O |
| Molar mass | 497.31278 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34325 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.723169 |
| InChI | InChI=1/C28H41N4O4/c1-19(9-8-12-27(3,4)35)30-25(33)22-17-32(18-28(22)13-15-29-16-14-28)26(34)23-20(2)36-31-24(23)21-10-6-5-7-11-21/h5-7,10-11,19,22,35H,8-9,12-18,29H2,1-4H3,(H,30,33)/t19-,22-/m0/s1/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1600.498605 |
| Input SMILES | C[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(C)onc1c1ccccc1)CCCC(O)(C)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 488 |
| Standard InChI | InChI=1S/C28H41N4O4/c1-19(9-8-12-27(3,4)35)30-25(33)22-17-32(18-28(22)13-15-29-16-14-28)26(34)23-20(2)36-31-24(23)21-10-6-5-7-11-21/h5-7,10-11,19,22,35H,8-9,12-18,29H2,1-4H3,(H,30,33)/t19-,22-/m0/s1 |
| Total Energy | -1600.464748 |
| Entropy | 3.487741D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1600.463804 |
| Standard InChI Key | InChIKey=VDHYAUYCRVTMMH-UGKGYDQZSA-N |
| Final Isomeric SMILES | C[C]1ON=C([C]2[CH][CH][CH][CH][CH]2)[C]1C(=O)N3C[C@@H](C(=O)N[C@@H](C)CCCC(C)(C)O)C4(CC[NH2]CC4)C3 |
| SMILES | C[C@H]([NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C](C)ON=[C]1[C]1[CH][CH][CH][CH][CH]1)CCCC(O)(C)C |
| Gibbs energy | -1600.567791 |
| Thermal correction to Energy | 0.757027 |
| Thermal correction to Enthalpy | 0.757971 |
| Thermal correction to Gibbs energy | 0.653984 |
