GENERAL INFO

Title: 000227004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1293.12930545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0361 -8.1722 -4.5783 9.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5276 -120.1459 -127.2416 -25.7765 -9.9664 -12.8774

JOB |

Energies

Energy Value Units
SCF Done: -1293.12933001 Eh
Zero-point correction 0.291550 Eh
Thermal correction to Energy 0.313569 Eh
Thermal correction to Enthalpy 0.314513 Eh
Thermal correction to Gibbs Free Energy 0.236206 Eh
Sum of electronic and zero-point Energies -1292.837780 Eh
Sum of electronic and thermal Energies -1292.815761 Eh
Sum of electronic and thermal Enthalpies -1292.814817 Eh
Sum of electronic and thermal Free Energies -1292.893124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6230 7.7429 -5.0057 9.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2829 -113.8161 -127.9432 -23.3555 11.4241 10.2057

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