GENERAL INFO

Title: 000130963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1108.76939652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9177 -0.4774 -1.2501 3.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1141 -106.3108 -116.8590 8.0941 7.4772 -1.8108

JOB |

Energies

Energy Value Units
SCF Done: -1108.76933362 Eh
Zero-point correction 0.281147 Eh
Thermal correction to Energy 0.298881 Eh
Thermal correction to Enthalpy 0.299825 Eh
Thermal correction to Gibbs Free Energy 0.234098 Eh
Sum of electronic and zero-point Energies -1108.488187 Eh
Sum of electronic and thermal Energies -1108.470453 Eh
Sum of electronic and thermal Enthalpies -1108.469509 Eh
Sum of electronic and thermal Free Energies -1108.535236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8113 1.2523 -0.9138 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2064 -103.7384 -116.8214 8.0262 -6.2668 2.8283

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