GENERAL INFO

Title: 000089520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 4 S 4
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: -2542.88133202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6680 -2.8120 -1.9245 10.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8536 -178.1528 -179.3636 0.7539 -12.6932 6.4897

JOB |

Energies

Energy Value Units
SCF Done: -2542.88129025 Eh
Zero-point correction 0.263175 Eh
Thermal correction to Energy 0.288062 Eh
Thermal correction to Enthalpy 0.289006 Eh
Thermal correction to Gibbs Free Energy 0.204592 Eh
Sum of electronic and zero-point Energies -2542.618116 Eh
Sum of electronic and thermal Energies -2542.593228 Eh
Sum of electronic and thermal Enthalpies -2542.592284 Eh
Sum of electronic and thermal Free Energies -2542.676698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6229 -2.5562 2.4363 10.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3496 -179.6052 -177.2986 -6.0403 -11.7242 -6.3841

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