GENERAL INFO

Title: 000286192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O3S
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: -1274.97991602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0155 -7.9350 2.5433 8.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8413 -142.0459 -113.1897 -7.9743 1.8849 8.5128

JOB |

Energies

Energy Value Units
SCF Done: -1274.97989639 Eh
Zero-point correction 0.277273 Eh
Thermal correction to Energy 0.297628 Eh
Thermal correction to Enthalpy 0.298572 Eh
Thermal correction to Gibbs Free Energy 0.227203 Eh
Sum of electronic and zero-point Energies -1274.702623 Eh
Sum of electronic and thermal Energies -1274.682269 Eh
Sum of electronic and thermal Enthalpies -1274.681325 Eh
Sum of electronic and thermal Free Energies -1274.752693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0830 -8.0583 -2.0217 8.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8077 -142.5633 -112.1446 8.3508 1.2165 -6.3950

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