GENERAL INFO

Title: 000265651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22O2S
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: -1702.93160980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5731 -6.7353 -1.0206 6.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3146 -194.5030 -202.8104 -8.5794 9.3669 2.7859

JOB |

Energies

Energy Value Units
SCF Done: -1702.93172802 Eh
Zero-point correction 0.423507 Eh
Thermal correction to Energy 0.451012 Eh
Thermal correction to Enthalpy 0.451956 Eh
Thermal correction to Gibbs Free Energy 0.363548 Eh
Sum of electronic and zero-point Energies -1702.508221 Eh
Sum of electronic and thermal Energies -1702.480716 Eh
Sum of electronic and thermal Enthalpies -1702.479772 Eh
Sum of electronic and thermal Free Energies -1702.568180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3451 6.8126 -0.4463 6.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8336 -192.7256 -204.1279 -6.3518 -7.9306 -2.9113

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