GENERAL INFO

Title: 000118812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 2 O 4 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: -2172.07075669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3645 1.4168 0.3376 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8568 -215.8280 -154.3510 1.6390 -13.4843 -9.8973

JOB |

Energies

Energy Value Units
SCF Done: -2172.07067618 Eh
Zero-point correction 0.450151 Eh
Thermal correction to Energy 0.481001 Eh
Thermal correction to Enthalpy 0.481945 Eh
Thermal correction to Gibbs Free Energy 0.382347 Eh
Sum of electronic and zero-point Energies -2171.620525 Eh
Sum of electronic and thermal Energies -2171.589675 Eh
Sum of electronic and thermal Enthalpies -2171.588731 Eh
Sum of electronic and thermal Free Energies -2171.688330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 0.2422 -1.8498 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8176 -152.8787 -217.0875 -13.3864 0.6186 -1.2490

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