GENERAL INFO

Title: 000103914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 3 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: -1181.60845286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9638 -4.8308 0.5768 8.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4579 -111.0318 -119.4499 17.7727 -8.3935 -7.8376

JOB |

Energies

Energy Value Units
SCF Done: -1181.60849263 Eh
Zero-point correction 0.255350 Eh
Thermal correction to Energy 0.271959 Eh
Thermal correction to Enthalpy 0.272903 Eh
Thermal correction to Gibbs Free Energy 0.211476 Eh
Sum of electronic and zero-point Energies -1181.353143 Eh
Sum of electronic and thermal Energies -1181.336534 Eh
Sum of electronic and thermal Enthalpies -1181.335590 Eh
Sum of electronic and thermal Free Energies -1181.397016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0236 -2.7884 -0.0923 8.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2497 -98.0637 -123.8793 6.3561 -5.5728 -2.4145

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