GENERAL INFO

Title: 000049658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -818.910379574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6007 -0.4407 2.1864 2.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0393 -73.4399 -74.5700 0.1330 7.4892 -3.0773

JOB |

Energies

Energy Value Units
SCF Done: -818.910417438 Eh
Zero-point correction 0.188174 Eh
Thermal correction to Energy 0.200104 Eh
Thermal correction to Enthalpy 0.201049 Eh
Thermal correction to Gibbs Free Energy 0.148306 Eh
Sum of electronic and zero-point Energies -818.722243 Eh
Sum of electronic and thermal Energies -818.710313 Eh
Sum of electronic and thermal Enthalpies -818.709369 Eh
Sum of electronic and thermal Free Energies -818.762111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5966 1.6374 1.5187 2.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0474 -70.4852 -77.0492 -3.8555 -6.3286 0.2224

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