| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](CNC(=O)CCN2CNc3c(ccs3)C2=O)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 445.16982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.62158 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.501152 |
| InChI | InChI=1/C25H25N4O2S/c30-23(10-12-29-16-28-24-19(25(29)31)11-13-32-24)27-14-20(17-6-2-1-3-7-17)21-15-26-22-9-5-4-8-18(21)22/h1-9,11,13,20,26,28H,10,12,14-16H2,(H,27,30)/t20-/m1/s1/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1725.625026 |
| Input SMILES | O=C(CCN1CNc2c(C1=O)ccs2)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C25H25N4O2S/c30-23(10-12-29-16-28-24-19(25(29)31)11-13-32-24)27-14-20(17-6-2-1-3-7-17)21-15-26-22-9-5-4-8-18(21)22/h1-9,11,13,20,26,28H,10,12,14-16H2,(H,27,30)/t20-/m1/s1 |
| Total Energy | -1725.599208 |
| Entropy | 2.925809D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1725.598263 |
| Standard InChI Key | InChIKey=WHWPXEVULPIXQU-HXUWFJFHSA-N |
| Final Isomeric SMILES | O=C(CCN1CN[C]2SC=C[C]2C1=O)NC[C@H]([C]3[CH][CH][CH][CH][CH]3)C4=C5C=CC=C[C]5NC4 |
| SMILES | O=[C]([NH]C[C@@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][CH][CH][CH]1)CCN1CN[C]2[C]([CH]=CS2)C1=O |
| Gibbs energy | -1725.685496 |
| Thermal correction to Energy | 0.52697 |
| Thermal correction to Enthalpy | 0.527914 |
| Thermal correction to Gibbs energy | 0.440682 |
