GENERAL INFO

Title: 000102318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 N 3 O 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: -1714.30284115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6634 3.3027 0.2754 4.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9441 -177.7685 -194.2053 -19.7717 -1.6108 0.2844

JOB |

Energies

Energy Value Units
SCF Done: -1714.30283022 Eh
Zero-point correction 0.404787 Eh
Thermal correction to Energy 0.432462 Eh
Thermal correction to Enthalpy 0.433406 Eh
Thermal correction to Gibbs Free Energy 0.342649 Eh
Sum of electronic and zero-point Energies -1713.898043 Eh
Sum of electronic and thermal Energies -1713.870368 Eh
Sum of electronic and thermal Enthalpies -1713.869424 Eh
Sum of electronic and thermal Free Energies -1713.960181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7012 3.2545 0.3348 4.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7482 -177.1202 -194.2150 -20.4795 -0.7010 0.2004

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