GENERAL INFO

Title: 000190715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -985.065062863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 -5.9491 -2.0677 6.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2958 -84.9876 -93.3791 12.2333 7.6439 0.9334

JOB |

Energies

Energy Value Units
SCF Done: -985.065069367 Eh
Zero-point correction 0.169840 Eh
Thermal correction to Energy 0.182858 Eh
Thermal correction to Enthalpy 0.183803 Eh
Thermal correction to Gibbs Free Energy 0.128958 Eh
Sum of electronic and zero-point Energies -984.895229 Eh
Sum of electronic and thermal Energies -984.882211 Eh
Sum of electronic and thermal Enthalpies -984.881267 Eh
Sum of electronic and thermal Free Energies -984.936111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 -5.8474 -2.5736 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3822 -85.9167 -92.9691 9.2931 9.1623 1.1253

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