GENERAL INFO

Title: 000077827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2 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: -1028.14797722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1696 1.8009 -0.6416 1.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8911 -106.2324 -94.3988 -2.6699 5.8499 -10.0123

JOB |

Energies

Energy Value Units
SCF Done: -1028.14797501 Eh
Zero-point correction 0.197964 Eh
Thermal correction to Energy 0.211717 Eh
Thermal correction to Enthalpy 0.212661 Eh
Thermal correction to Gibbs Free Energy 0.156134 Eh
Sum of electronic and zero-point Energies -1027.950011 Eh
Sum of electronic and thermal Energies -1027.936258 Eh
Sum of electronic and thermal Enthalpies -1027.935314 Eh
Sum of electronic and thermal Free Energies -1027.991841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0594 -1.7108 -0.8669 1.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9084 -108.1990 -92.0315 0.7042 -6.9111 7.7970

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