GENERAL INFO

Title: 000134041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 5 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: -1516.24591662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6225 6.8535 2.1904 9.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1388 -139.8085 -157.6804 -11.8653 -13.3890 -12.9445

JOB |

Energies

Energy Value Units
SCF Done: -1516.24590444 Eh
Zero-point correction 0.264091 Eh
Thermal correction to Energy 0.285298 Eh
Thermal correction to Enthalpy 0.286243 Eh
Thermal correction to Gibbs Free Energy 0.211693 Eh
Sum of electronic and zero-point Energies -1515.981813 Eh
Sum of electronic and thermal Energies -1515.960606 Eh
Sum of electronic and thermal Enthalpies -1515.959662 Eh
Sum of electronic and thermal Free Energies -1516.034212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5679 6.9062 -2.1638 9.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1387 -140.1979 -157.1170 11.5027 -11.0990 12.7401

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