GENERAL INFO

Title: 000090886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 2 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1871.45474691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 -3.2931 -0.4088 3.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
77.5778 -141.6581 -194.0742 1.9375 4.7369 5.6286

JOB |

Energies

Energy Value Units
SCF Done: -1871.45475270 Eh
Zero-point correction 0.432393 Eh
Thermal correction to Energy 0.460085 Eh
Thermal correction to Enthalpy 0.461029 Eh
Thermal correction to Gibbs Free Energy 0.371099 Eh
Sum of electronic and zero-point Energies -1871.022360 Eh
Sum of electronic and thermal Energies -1870.994668 Eh
Sum of electronic and thermal Enthalpies -1870.993724 Eh
Sum of electronic and thermal Free Energies -1871.083654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 3.5768 -0.2356 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
77.6785 -141.1479 -194.3057 -0.0093 -0.0711 -4.8571

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