GENERAL INFO

Title: 000037775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 1 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: -1105.23389700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2156 -0.6496 0.0160 4.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8004 -97.3595 -116.5108 -4.2968 0.2159 -0.3378

JOB |

Energies

Energy Value Units
SCF Done: -1105.23391559 Eh
Zero-point correction 0.216092 Eh
Thermal correction to Energy 0.231117 Eh
Thermal correction to Enthalpy 0.232062 Eh
Thermal correction to Gibbs Free Energy 0.172745 Eh
Sum of electronic and zero-point Energies -1105.017824 Eh
Sum of electronic and thermal Energies -1105.002798 Eh
Sum of electronic and thermal Enthalpies -1105.001854 Eh
Sum of electronic and thermal Free Energies -1105.061170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1981 0.7554 0.0033 4.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4247 -97.4068 -116.5167 -4.2833 -0.0244 -0.0278

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