GENERAL INFO

Title: 000131774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 3 S 1
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: -1327.84386677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7292 -4.1438 -8.5546 10.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4032 -127.5804 -132.0446 11.4237 -16.8721 0.7504

JOB |

Energies

Energy Value Units
SCF Done: -1327.84388619 Eh
Zero-point correction 0.248545 Eh
Thermal correction to Energy 0.267946 Eh
Thermal correction to Enthalpy 0.268890 Eh
Thermal correction to Gibbs Free Energy 0.199561 Eh
Sum of electronic and zero-point Energies -1327.595341 Eh
Sum of electronic and thermal Energies -1327.575940 Eh
Sum of electronic and thermal Enthalpies -1327.574996 Eh
Sum of electronic and thermal Free Energies -1327.644326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7443 -3.7853 8.7112 10.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0275 -126.8797 -132.9080 -13.8150 -12.4028 -0.3102

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