| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)CCNC(=O)CS[C@@H]3NN[C@@H](N3C[C@@H]4CCCO4)[NH+]5CCCCC5 |
| Molar mass | 473.26987 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24148 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.660307 |
| InChI | InChI=1/C24H37N6O2S/c31-22(25-11-10-18-15-26-21-9-3-2-8-20(18)21)17-33-24-28-27-23(29-12-4-1-5-13-29)30(24)16-19-7-6-14-32-19/h2-3,8-9,15,19,23-24,26-29H,1,4-7,10-14,16-17H2,(H,25,31)/t19-,23+,24+/m0/s1/f/h25H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1803.429192 |
| Input SMILES | O=C(CS[C@@H]1NN[C@@H](N1C[C@@H]1CCCO1)[NH+]1CCCCC1)NCCc1c[nH]c2c1cccc2 |
| Number of orbitals | 573 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C24H37N6O2S/c31-22(25-11-10-18-15-26-21-9-3-2-8-20(18)21)17-33-24-28-27-23(29-12-4-1-5-13-29)30(24)16-19-7-6-14-32-19/h2-3,8-9,15,19,23-24,26-29H,1,4-7,10-14,16-17H2,(H,25,31)/t19-,23+,24+/m0/s1 |
| Total Energy | -1803.399638 |
| Entropy | 3.238135D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1803.398694 |
| Standard InChI Key | InChIKey=OKIRUTLKKGMWRM-WUMKDDEVSA-N |
| Final Isomeric SMILES | O=C(CS[C@@H]1NN[C@@H](N1C[C@@H]2CCCO2)[NH]3CCCCC3)NCCC4=CN[C]5[CH][CH][CH][CH][C]45 |
| SMILES | O=[C]([NH]CC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)CS[C@@H]1NN[C@@H](N1C[C@@H]1CCCO1)[NH]1CCCCC1 |
| Gibbs energy | -1803.495239 |
| Thermal correction to Energy | 0.689861 |
| Thermal correction to Enthalpy | 0.690805 |
| Thermal correction to Gibbs energy | 0.59426 |
