GENERAL INFO

Title: 000113675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1065.72736128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 -0.0466 0.3957 1.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6723 -106.1170 -100.3019 15.2280 7.7306 1.4256

JOB |

Energies

Energy Value Units
SCF Done: -1065.72739010 Eh
Zero-point correction 0.255865 Eh
Thermal correction to Energy 0.272561 Eh
Thermal correction to Enthalpy 0.273506 Eh
Thermal correction to Gibbs Free Energy 0.209833 Eh
Sum of electronic and zero-point Energies -1065.471525 Eh
Sum of electronic and thermal Energies -1065.454829 Eh
Sum of electronic and thermal Enthalpies -1065.453884 Eh
Sum of electronic and thermal Free Energies -1065.517557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9853 0.0374 -0.5481 1.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9869 -108.3656 -100.8119 -15.6672 -2.9877 5.0716

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