GENERAL INFO

Title: 000037105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 4 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: -1458.29293642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8605 0.2137 2.3182 5.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7273 -161.2593 -148.3587 -2.0054 3.9386 -0.3404

JOB |

Energies

Energy Value Units
SCF Done: -1458.29293659 Eh
Zero-point correction 0.267999 Eh
Thermal correction to Energy 0.290535 Eh
Thermal correction to Enthalpy 0.291479 Eh
Thermal correction to Gibbs Free Energy 0.212772 Eh
Sum of electronic and zero-point Energies -1458.024938 Eh
Sum of electronic and thermal Energies -1458.002402 Eh
Sum of electronic and thermal Enthalpies -1458.001458 Eh
Sum of electronic and thermal Free Energies -1458.080165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1629 0.1237 1.5424 5.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9970 -160.7904 -146.0800 5.6701 -12.0073 -1.8997

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