GENERAL INFO

Title: 000090664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1157.35577859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1224 -4.9389 2.2613 8.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2218 -103.1310 -101.3977 12.2219 -1.1697 -2.4442

JOB |

Energies

Energy Value Units
SCF Done: -1157.35576319 Eh
Zero-point correction 0.206181 Eh
Thermal correction to Energy 0.222920 Eh
Thermal correction to Enthalpy 0.223864 Eh
Thermal correction to Gibbs Free Energy 0.159084 Eh
Sum of electronic and zero-point Energies -1157.149582 Eh
Sum of electronic and thermal Energies -1157.132843 Eh
Sum of electronic and thermal Enthalpies -1157.131899 Eh
Sum of electronic and thermal Free Energies -1157.196679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5906 4.5941 -1.2273 8.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1497 -97.3588 -101.6434 -12.1185 -4.8214 0.3427

Report data Creative Commons License
This HTML file Creative Commons License