GENERAL INFO

Title: 000295692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O4S
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: -1458.40331163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9094 1.9742 0.1022 7.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3419 -132.2341 -141.5115 27.5586 1.9757 0.4001

JOB |

Energies

Energy Value Units
SCF Done: -1458.40334168 Eh
Zero-point correction 0.269907 Eh
Thermal correction to Energy 0.291853 Eh
Thermal correction to Enthalpy 0.292797 Eh
Thermal correction to Gibbs Free Energy 0.216259 Eh
Sum of electronic and zero-point Energies -1458.133435 Eh
Sum of electronic and thermal Energies -1458.111489 Eh
Sum of electronic and thermal Enthalpies -1458.110545 Eh
Sum of electronic and thermal Free Energies -1458.187083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0136 -1.5678 -0.0021 7.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8037 -134.9118 -141.5223 31.2546 -0.0643 0.0046

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