GENERAL INFO

Title: 000078594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1329.13955630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1821 -2.9170 -1.6030 7.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0571 -128.8483 -129.4762 6.0217 -7.4541 11.0491

JOB |

Energies

Energy Value Units
SCF Done: -1329.13951562 Eh
Zero-point correction 0.266751 Eh
Thermal correction to Energy 0.288373 Eh
Thermal correction to Enthalpy 0.289318 Eh
Thermal correction to Gibbs Free Energy 0.212935 Eh
Sum of electronic and zero-point Energies -1328.872764 Eh
Sum of electronic and thermal Energies -1328.851142 Eh
Sum of electronic and thermal Enthalpies -1328.850198 Eh
Sum of electronic and thermal Free Energies -1328.926581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4197 -2.7275 0.4212 7.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7615 -118.9341 -139.1031 -0.4484 -8.2531 -0.3017

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