GENERAL INFO

Title: 000021178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -973.581721222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3673 -2.4010 1.2023 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2116 -79.5120 -101.4753 -2.5156 7.4746 0.9037

JOB |

Energies

Energy Value Units
SCF Done: -973.581654631 Eh
Zero-point correction 0.255161 Eh
Thermal correction to Energy 0.270961 Eh
Thermal correction to Enthalpy 0.271905 Eh
Thermal correction to Gibbs Free Energy 0.210570 Eh
Sum of electronic and zero-point Energies -973.326494 Eh
Sum of electronic and thermal Energies -973.310694 Eh
Sum of electronic and thermal Enthalpies -973.309750 Eh
Sum of electronic and thermal Free Energies -973.371085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 2.4516 0.9202 2.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3464 -78.1220 -101.2178 -0.2130 -7.3765 -2.2086

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