GENERAL INFO

Title: 000125860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -1086.77767119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4690 -2.3497 2.5021 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5823 -98.5682 -109.6841 15.3529 -6.0128 2.8997

JOB |

Energies

Energy Value Units
SCF Done: -1086.77768637 Eh
Zero-point correction 0.269998 Eh
Thermal correction to Energy 0.284157 Eh
Thermal correction to Enthalpy 0.285101 Eh
Thermal correction to Gibbs Free Energy 0.228871 Eh
Sum of electronic and zero-point Energies -1086.507688 Eh
Sum of electronic and thermal Energies -1086.493530 Eh
Sum of electronic and thermal Enthalpies -1086.492585 Eh
Sum of electronic and thermal Free Energies -1086.548816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4499 2.2859 2.5790 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8710 -98.2563 -109.8307 15.3993 7.0870 -3.0478

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