GENERAL INFO

Title: 000148620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 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: -1121.34474436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 0.0056 5.1375 5.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2571 -85.8531 -121.9627 8.3060 -0.0324 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1121.34480357 Eh
Zero-point correction 0.218829 Eh
Thermal correction to Energy 0.234299 Eh
Thermal correction to Enthalpy 0.235243 Eh
Thermal correction to Gibbs Free Energy 0.175965 Eh
Sum of electronic and zero-point Energies -1121.125974 Eh
Sum of electronic and thermal Energies -1121.110505 Eh
Sum of electronic and thermal Enthalpies -1121.109561 Eh
Sum of electronic and thermal Free Energies -1121.168838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0223 -5.1368 5.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9409 -89.1640 -120.8738 -9.2660 -0.0272 0.0956

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