| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@H]([C@@H](C(=O)NC1=S)[C@@H]2[C@@H]3C(=c4cc(ccc4=[NH+]3)OC)CCN2)O |
| Molar mass | 403.18039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.9911 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.499674 |
| InChI | InChI=1/C20H27N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,15-17,19,21-22,26H,3-4,7-9H2,1-2H3,(H,23,25,28)/t15-,16+,17-,19+/m1/s1/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1612.281791 |
| Input SMILES | CCCCN1C(=S)NC(=O)[C@H]([C@@H]1O)[C@H]1NCCC2=c3c(=[NH+][C@H]12)ccc(c3)OC |
| Number of orbitals | 478 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H27N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,15-17,19,21-22,26H,3-4,7-9H2,1-2H3,(H,23,25,28)/t15-,16+,17-,19+/m1/s1 |
| Total Energy | -1612.256685 |
| Entropy | 2.802884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1612.255741 |
| Standard InChI Key | InChIKey=CZRNMLAZVMNNGY-NTDBWNAOSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H](O)[C@H]([C@H]2NCCC3=C4C=C(OC)C=C[C]4N[C@H]23)C(=O)NC1=S |
| SMILES | CCCC[N]1[C](=S)NC(=O)[C@H]([C@@H]1O)[C@H]1NCCC2=[C]3[C]([NH][C@H]12)[CH]=[CH][C](=[CH]3)OC |
| Gibbs energy | -1612.339309 |
| Thermal correction to Energy | 0.524779 |
| Thermal correction to Enthalpy | 0.525724 |
| Thermal correction to Gibbs energy | 0.442156 |
