GENERAL INFO

Title: 000027948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -782.103680471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3169 0.0064 0.0014 5.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8358 -60.6101 -68.8234 -0.0234 -0.0054 0.0486

JOB |

Energies

Energy Value Units
SCF Done: -782.103678285 Eh
Zero-point correction 0.207169 Eh
Thermal correction to Energy 0.218059 Eh
Thermal correction to Enthalpy 0.219003 Eh
Thermal correction to Gibbs Free Energy 0.170848 Eh
Sum of electronic and zero-point Energies -781.896509 Eh
Sum of electronic and thermal Energies -781.885619 Eh
Sum of electronic and thermal Enthalpies -781.884675 Eh
Sum of electronic and thermal Free Energies -781.932830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3169 -0.0006 0.0004 5.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6304 -60.6100 -68.8235 0.0025 -0.0004 -0.0313

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