| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)c2csc3c2c(=O)[nH]c(n3)C[NH+](CCN4CCOCC4)C[C@H](COCC#C)O)C |
| Molar mass | 511.2379 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65153 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.644013 |
| InChI | InChI=1/C27H37N4O4S/c1-4-11-35-17-21(32)15-31(8-7-30-9-12-34-13-10-30)16-24-28-26(33)25-23(18-36-27(25)29-24)22-14-19(2)5-6-20(22)3/h1,5-6,14,18,21,25,27,31-32H,7-13,15-17H2,2-3H3,(H,28,29,33)/t21-,25+,27+/m1/s1/f/h28H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1956.648103 |
| Input SMILES | C#CCOC[C@@H](C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1cc(C)ccc1C)CCN1CCOCC1)O |
| Number of orbitals | 614 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H37N4O4S/c1-4-11-35-17-21(32)15-31(8-7-30-9-12-34-13-10-30)16-24-28-26(33)25-23(18-36-27(25)29-24)22-14-19(2)5-6-20(22)3/h1,5-6,14,18,21,25,27,31-32H,7-13,15-17H2,2-3H3,(H,28,29,33)/t21-,25+,27+/m1/s1 |
| Total Energy | -1956.61419 |
| Entropy | 3.642730D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.613246 |
| Standard InChI Key | InChIKey=XDTAMNORDCIPGI-UDZXTKBFSA-N |
| Final Isomeric SMILES | Cc1ccc(C)c(c1)C2=CS[C@@H]3N=C(C[NH](CCN4CCOCC4)C[C@@H](O)COCC#C)NC(=O)[C@H]23 |
| SMILES | C#CCOC[C@@H](C[NH](CC1=N[C@@H]2[C@H](C(=O)N1)C(=CS2)c1cc(C)ccc1C)CCN1CCOCC1)O |
| Gibbs energy | -1956.721854 |
| Thermal correction to Energy | 0.677926 |
| Thermal correction to Enthalpy | 0.678871 |
| Thermal correction to Gibbs energy | 0.570262 |
