GENERAL INFO

Title: 000096823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 1 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: -870.902676433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8822 7.6971 0.2700 7.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8205 -74.5936 -74.6091 -13.8165 -4.3103 1.2464

JOB |

Energies

Energy Value Units
SCF Done: -870.902652083 Eh
Zero-point correction 0.151194 Eh
Thermal correction to Energy 0.163409 Eh
Thermal correction to Enthalpy 0.164353 Eh
Thermal correction to Gibbs Free Energy 0.111271 Eh
Sum of electronic and zero-point Energies -870.751458 Eh
Sum of electronic and thermal Energies -870.739244 Eh
Sum of electronic and thermal Enthalpies -870.738299 Eh
Sum of electronic and thermal Free Energies -870.791381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1794 -7.5499 1.0552 7.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2626 -80.5985 -75.2622 -15.0725 3.2077 -0.2642

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