GENERAL INFO

Title: 000085971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 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: -912.290652356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3472 -0.0496 -1.4356 2.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5697 -72.1607 -81.8030 5.8670 -7.5194 -1.2538

JOB |

Energies

Energy Value Units
SCF Done: -912.290646099 Eh
Zero-point correction 0.209165 Eh
Thermal correction to Energy 0.222629 Eh
Thermal correction to Enthalpy 0.223573 Eh
Thermal correction to Gibbs Free Energy 0.168146 Eh
Sum of electronic and zero-point Energies -912.081481 Eh
Sum of electronic and thermal Energies -912.068017 Eh
Sum of electronic and thermal Enthalpies -912.067073 Eh
Sum of electronic and thermal Free Energies -912.122500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1982 0.6743 -1.5121 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6867 -75.5199 -80.7480 7.6467 7.6792 0.0180

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