GENERAL INFO

Title: 000276777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2S
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: -1153.31073577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3895 2.1559 -0.5966 5.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2918 -108.5219 -108.9234 -26.8848 19.6078 -1.7648

JOB |

Energies

Energy Value Units
SCF Done: -1153.31075123 Eh
Zero-point correction 0.190032 Eh
Thermal correction to Energy 0.207840 Eh
Thermal correction to Enthalpy 0.208784 Eh
Thermal correction to Gibbs Free Energy 0.141790 Eh
Sum of electronic and zero-point Energies -1153.120720 Eh
Sum of electronic and thermal Energies -1153.102911 Eh
Sum of electronic and thermal Enthalpies -1153.101967 Eh
Sum of electronic and thermal Free Energies -1153.168962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4732 -0.8153 -1.8517 5.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8392 -110.1413 -109.0368 -4.2184 -35.2636 -0.2761

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