GENERAL INFO

Title: 000039442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26278
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: -912.298003288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5796 -0.8301 2.4394 2.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1031 -85.1897 -77.7741 6.5400 3.1027 7.8556

JOB |

Energies

Energy Value Units
SCF Done: -912.298090168 Eh
Zero-point correction 0.210362 Eh
Thermal correction to Energy 0.223987 Eh
Thermal correction to Enthalpy 0.224931 Eh
Thermal correction to Gibbs Free Energy 0.168546 Eh
Sum of electronic and zero-point Energies -912.087728 Eh
Sum of electronic and thermal Energies -912.074103 Eh
Sum of electronic and thermal Enthalpies -912.073159 Eh
Sum of electronic and thermal Free Energies -912.129544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8607 2.2565 -1.0684 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3109 -74.2448 -87.6124 -2.9723 -5.5542 6.3015

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