GENERAL INFO

Title: 000200942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -780.906460284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 -1.0467 0.6677 1.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7472 -59.7372 -72.0035 6.7393 -0.1772 -2.2233

JOB |

Energies

Energy Value Units
SCF Done: -780.906434736 Eh
Zero-point correction 0.180211 Eh
Thermal correction to Energy 0.191661 Eh
Thermal correction to Enthalpy 0.192605 Eh
Thermal correction to Gibbs Free Energy 0.144246 Eh
Sum of electronic and zero-point Energies -780.726223 Eh
Sum of electronic and thermal Energies -780.714774 Eh
Sum of electronic and thermal Enthalpies -780.713830 Eh
Sum of electronic and thermal Free Energies -780.762189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 -0.9753 0.7348 1.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7998 -58.2804 -71.6465 6.4544 0.2562 -2.5117

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