GENERAL INFO

Title: 000055247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 4 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: -1388.23614543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6237 2.8589 3.3004 4.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0221 -129.9831 -132.0867 9.4554 -1.2076 -3.3208

JOB |

Energies

Energy Value Units
SCF Done: -1388.23611972 Eh
Zero-point correction 0.284773 Eh
Thermal correction to Energy 0.307035 Eh
Thermal correction to Enthalpy 0.307979 Eh
Thermal correction to Gibbs Free Energy 0.228205 Eh
Sum of electronic and zero-point Energies -1387.951347 Eh
Sum of electronic and thermal Energies -1387.929084 Eh
Sum of electronic and thermal Enthalpies -1387.928140 Eh
Sum of electronic and thermal Free Energies -1388.007915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1344 4.3088 0.9321 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4698 -127.5879 -130.1290 7.8764 -5.4281 -1.7495

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