GENERAL INFO

Title: 000141678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1255.50513725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2525 -3.0555 -0.5580 5.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1206 -109.2246 -126.7785 -2.8356 -0.3035 2.4285

JOB |

Energies

Energy Value Units
SCF Done: -1255.50515678 Eh
Zero-point correction 0.223206 Eh
Thermal correction to Energy 0.240618 Eh
Thermal correction to Enthalpy 0.241562 Eh
Thermal correction to Gibbs Free Energy 0.176074 Eh
Sum of electronic and zero-point Energies -1255.281951 Eh
Sum of electronic and thermal Energies -1255.264539 Eh
Sum of electronic and thermal Enthalpies -1255.263595 Eh
Sum of electronic and thermal Free Energies -1255.329082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4614 -2.7982 0.0098 5.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7743 -108.9723 -127.1062 3.0030 0.1089 -0.0203

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