GENERAL INFO

Title: 000064294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 2 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: -1156.90427542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9008 -0.5314 1.5096 7.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3402 -111.7698 -109.9596 -3.7198 1.8001 2.8137

JOB |

Energies

Energy Value Units
SCF Done: -1156.90413194 Eh
Zero-point correction 0.261842 Eh
Thermal correction to Energy 0.277955 Eh
Thermal correction to Enthalpy 0.278899 Eh
Thermal correction to Gibbs Free Energy 0.217142 Eh
Sum of electronic and zero-point Energies -1156.642290 Eh
Sum of electronic and thermal Energies -1156.626177 Eh
Sum of electronic and thermal Enthalpies -1156.625233 Eh
Sum of electronic and thermal Free Energies -1156.686989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8442 0.5501 -1.7408 7.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2656 -112.5137 -109.0572 2.5739 -1.9310 2.1002

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