GENERAL INFO

Title: 000184559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -1228.60978606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2046 -8.6529 0.7449 10.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6872 -109.2906 -113.6161 4.6573 -9.0243 1.3212

JOB |

Energies

Energy Value Units
SCF Done: -1228.60979221 Eh
Zero-point correction 0.198138 Eh
Thermal correction to Energy 0.215262 Eh
Thermal correction to Enthalpy 0.216206 Eh
Thermal correction to Gibbs Free Energy 0.151458 Eh
Sum of electronic and zero-point Energies -1228.411655 Eh
Sum of electronic and thermal Energies -1228.394530 Eh
Sum of electronic and thermal Enthalpies -1228.393586 Eh
Sum of electronic and thermal Free Energies -1228.458334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5649 8.1937 2.1011 10.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5608 -108.2900 -113.3039 3.5766 9.2773 -1.3084

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