GENERAL INFO

Title: 000178680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 1 S 3
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: -2071.78955185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8965 -3.6193 0.4573 4.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7032 -165.4238 -157.1446 19.9795 0.7295 -6.5597

JOB |

Energies

Energy Value Units
SCF Done: -2071.78952394 Eh
Zero-point correction 0.272602 Eh
Thermal correction to Energy 0.295388 Eh
Thermal correction to Enthalpy 0.296332 Eh
Thermal correction to Gibbs Free Energy 0.216570 Eh
Sum of electronic and zero-point Energies -2071.516922 Eh
Sum of electronic and thermal Energies -2071.494136 Eh
Sum of electronic and thermal Enthalpies -2071.493192 Eh
Sum of electronic and thermal Free Energies -2071.572954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 3.4098 0.2872 4.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5582 -154.4699 -160.0768 -18.1039 -5.4570 -6.8238

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